Heat-Driven Release of a Drug Molecule from Carbon Nanotubes: A Molecular Dynamics Study

被引:67
作者
Chaban, Vitaly V. [1 ]
Savchenko, Timur I. [2 ]
Kovalenko, Sergiy M. [2 ]
Prezhdo, Oleg V. [1 ]
机构
[1] Univ Rochester, Dept Chem, Rochester, NY 14627 USA
[2] Natl Univ Pharm, Kharkov, Ukraine
基金
美国国家科学基金会;
关键词
IN-VIVO; DELIVERY; BIODISTRIBUTION; AGENTS; MICE; DNA; FLUORESCENCE; POTENTIALS; CELLS; WATER;
D O I
10.1021/jp104507g
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Hydrophobicity and the ability to absorb light that penetrates through living tissues make carbon nanotubes (CNTs) promising intracellular drug delivery agents. Following insertion of a drug molecule into a CNT, the latter is delivered into a tissue, is heated by near-infrared radiation, and releases the drug. To assess the feasibility of this scheme, we investigate the rates of energy transfer between CNT, water, and the drug molecule and study the temperature and concentration dependence of the diffusion coefficient of the drug molecule inside CNTs. We use ciprofloxacin (CIP) as a sample drug: direct penetration of CIP through cell membranes is problematic due to its high polarity. The simulations show that a heated CNT rapidly deposits its energy to CIP and water. All estimated time scales for the vibrational energy exchange between CNT, CIP, and water are less than 10 ps at 298 K. As the system temperature grows from 278 to 363 K, the diffusion coefficient of the confined CIP increases 5-7 times, depending on CIP concentration. The diffusion coefficient slightly drops with increasing CIP concentration. This effect is more pronounced at higher temperatures. The simulations support the idea that optical heating of CNTs can assist in releasing encapsulated drugs.
引用
收藏
页码:13481 / 13486
页数:6
相关论文
共 46 条
[1]   Effects of nanomaterial physicochemical properties on in vivo toxicity [J].
Aillon, Kristin L. ;
Xie, Yumei ;
El-Gendy, Nashwa ;
Berkland, Cory J. ;
Forrest, M. Laird .
ADVANCED DRUG DELIVERY REVIEWS, 2009, 61 (06) :457-466
[2]   Carbon nanohorns as anticancer drug carriers [J].
Ajima, Kumiko ;
Yudasaka, Masako ;
Murakami, Tatsuya ;
Maigne, Alan ;
Shiba, Kiyotaka ;
Ijima, Sumio .
MOLECULAR PHARMACEUTICS, 2005, 2 (06) :475-480
[3]  
Allen M. P., 1987, COMPUTER SIMULATION
[4]  
[Anonymous], 1996, Biomolecular Simulation: the GROMOS96 Manual and User Guide
[5]   THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS [J].
BERENDSEN, HJC ;
GRIGERA, JR ;
STRAATSMA, TP .
JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (24) :6269-6271
[6]   Targeted Killing of Cancer Cells in Vivo and in Vitro with EGF-Directed Carbon Nanotube-Based Drug Delivery [J].
Bhirde, Ashwin A. ;
Patel, Vyomesh ;
Gavard, Julie ;
Zhang, Guofeng ;
Sousa, Alioscka A. ;
Masedunskas, Andrius ;
Leapman, Richard D. ;
Weigert, Roberto ;
Gutkind, J. Silvio ;
Rusling, James F. .
ACS NANO, 2009, 3 (02) :307-316
[7]   Linear response breakdown in solvation dynamics induced by atomic electron-transfer reactions [J].
Bragg, Arthur E. ;
Cavanagh, Molly C. ;
Schwartz, Benjamin J. .
SCIENCE, 2008, 321 (5897) :1817-1822
[8]   DETERMINING ATOM-CENTERED MONOPOLES FROM MOLECULAR ELECTROSTATIC POTENTIALS - THE NEED FOR HIGH SAMPLING DENSITY IN FORMAMIDE CONFORMATIONAL-ANALYSIS [J].
BRENEMAN, CM ;
WIBERG, KB .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (03) :361-373
[9]   Molecular dynamics study of aqueous solvation dynamics following OClO photoexcitation [J].
Brooksby, C ;
Prezhdo, OV ;
Reid, PJ .
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (10) :4563-4572
[10]   Photophysics of individual single-walled carbon nanotubes [J].
Carlson, Lisa J. ;
Krauss, Todd D. .
ACCOUNTS OF CHEMICAL RESEARCH, 2008, 41 (02) :235-243